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| IUPAC name : | 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane |
| InChI : | InChI=1/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3 |
| InChIKey : | FVPPILNIVWRBNY-UHFFFAOYAR |
| SMILES : | CC1NC(SC(S1)CC(C)C)C |
| cas number : | 101517-87-7 |
| fema number : | 3781 |
| jecfa number : | 1046 |
| fl. number : | 15.079 |
| molar refractivity : | 61.47 ± 0.3 cm3 |
| parachor : | 503.7 ± 4.0 cm3 |
| index of refraction : | 1.490 ± 0.02 |
| surface tension : | 31.6 ± 3.0 dyne/cm |
| density : | 0.967 ± 0.06 g/cm3 |
| polarizability : | 24.37 ± 0.5 10-24cm3 |
| XlogP : | 3.10 |
| XlogP3-AA : | 3.80 |
| molecular weight : | 205.3838600 (IUPAC) |
| formula : | C9 H19 N S2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Nanjing : | 2-isobutyl-4,6-dimethyldihydro-4H-1,3,5-dithiazine
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| Penta : | 2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
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organoleptics :
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| odor type : | nutty |
| odor strength : | high ,
recommend smelling in a 0.10 % solution or less |
odor description :
at 0.10 % in dipropylene glycol. | roasted cocoa peanut |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 80.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| boiling point : | 104.00 to 115.00 °C. @ 2.50 mm Hg
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| boiling point : | 298.00 to 300.00 °C. @ 760.00 mm Hg
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| flash point : | 278.00 °F. TCC ( 136.67 °C. )
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| logP (o/w) : | 2.35 |
safety :
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| Oral Toxicity(LD50) : | | |
Not determined
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| Dermal Toxicity(LD50) : | | |
Not determined
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| Inhalation Toxicity(LC50) : | | |
Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.10 (μg/capita/day) |
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| recommendation for 2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine usage levels up to : | | | not for fragrance use.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
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| | 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
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| chemidplus : | 101517-87-7 |
| EPA Substance Registry Services : | 101517-87-7 |
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| chemidplus : | 101517-86-6 |
| EPA Substance Registry Services : | 101517-86-6 |
references :
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| | 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
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| fl. number : | 15.079 |
| jecfa number : | 1046 |
| NIST Chemistry WebBook : | 2011651139 |
| pubchem : | 11076991 |
| pubchem : | 101517-86-6 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
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synonyms :
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| | dihydro-2-isobutyl-4,6-dimethyl-4H-1,3,5-dithiazine + dihydro-6-isobutyl-2,4-dimethyl-4H-1,3,5-dithiazine | | 4,6- | dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane |
soluble in :
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| | alcohol |
insoluble in :
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| | water |
(odor and/or flavor) blends with :
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| | acetyl acetaldehyde dimethyl acetal |
| 2- | acetyl furan |
| | acetyl propionyl |
| 2- | acetyl pyrazine |
| 3- | acetyl pyridine |
| 2- | acetyl pyrrole |
| | acetyl pyrroline |
| 2- | acetyl thiazole |
| 2- | acetyl-2-thiazoline |
| 5- | acetyl-2,3-dihydro-1,4-thiazine |
| 3- | acetyl-2,5-dimethyl furan |
| 2- | acetyl-3-ethyl pyrazine |
| 2- | acetyl-3-methyl pyrazine |
| 2- | acetyl-3,5-dimethyl pyrazine |
| 2- | acetyl-5-methyl furan |
| | amyl cinnamate |
| iso | amyl cinnamate |
| iso | amyl nonanoate |
| iso | amyl phenyl acetate |
| alpha- | angelica lactone |
| | bornyl isobutyrate |
| | boronia butenal |
| | butyl 2-methyl butyrate |
| | butyl cinnamate |
| | butyl laurate |
| 2-iso | butyl-3,(5 and 6)-dimethyl pyrazine |
| 2(4)-iso | butyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine |
| | butyramide |
| | cedrenyl acetate |
| | chocolate notes |
| | chocolate pyrazine A |
| | cocoa butenal |
| | cocoa hexenal |
| | cocoa oleoresin |
| | cocoa pentenal |
| | cocoa propanal |
| 3,6- | cocoa pyrazine |
| | coconut absolute |
| | coumane |
| para- | cresyl laurate |
| | cyclohexyl methyl pyrazine |
| 2,5- | diethyl thiazole |
| 3,5- | diethyl-2-methyl pyrazine |
| 2,5- | diethyl-3-methyl pyrazine |
| 2,5- | diethyl-4-methyl thiazole |
| | difurfuryl ether |
| 6,7- | dihydro-2,3-dimethyl-5H-cyclopentapyrazine |
| | dimethyl dihydrocyclopentapyrazine |
| 2,3- | dimethyl pyrazine |
| 2,5- | dimethyl pyrazine |
| 2,6- | dimethyl pyrazine |
| 2,6- | dimethyl pyridine |
| 2,5- | dimethyl thiazole |
| 4,5- | dimethyl thiazole |
| 2,5- | dimethyl thiophene |
| 4,5- | dimethyl-2-ethyl thiazole |
| 2,4- | dimethyl-5-vinyl thiazole |
| | ethyl 2-hydroxy-2-methyl butyrate |
| 2- | ethyl butyraldehyde |
| | ethyl phenyl acetate |
| 2- | ethyl pyrazine |
| 1- | ethyl-2-acetyl pyrrole |
| 5- | ethyl-2-methyl pyridine |
| 2- | ethyl-3-methoxypyrazine |
| 2- | ethyl-4-butanol |
| 2- | ethyl-4-methyl thiazole |
| (Z+E)-5- | ethyl-4-methyl-2-(2-butyl) thiazoline |
| (Z+E)-5- | ethyl-4-methyl-2-(2-methyl propyl) thiazoline |
| | fenugreek oleoresin |
| | fenugreek resinoid |
| | filbert heptenone |
| | filbert pyrazine |
| | furfuryl thioacetate |
| 3-(2- | furyl) acrolein |
| laevo- | glutamine |
| | hazelnut notes |
| | hazelnut oleoresin |
| | hazelnut pyrazine |
| (E,E)-2,4- | heptadien-1-ol |
| gamma- | heptalactone |
| 2- | heptyl furan |
| 2,4- | hexadien-1-ol |
| 3,4- | hexane dione |
| 2- | hexyl-5 or 6-keto-1,4-dioxane |
| 4- | hydroxybenzoic acid |
| | maraniol |
| | menthofuran |
| 2- | methoxy-3-methyl pyrazine |
| 2- | methoxy-4-vinyl phenol |
| 2- | methoxypyrazine |
| 2- | methyl anisole |
| para- | methyl anisole |
| 2- | methyl butyraldehyde |
| | methyl ethoxypyrazine |
| 2- | methyl pyrazine |
| 2- | methyl quinoxaline |
| 5- | methyl quinoxaline |
| 4- | methyl thiazole |
| 2- | methyl thio-3,5 or 6-methyl pyrazine |
| 2-( | methyl thio) acetaldehyde |
| | methyl valerate |
| 3- | methyl-2-buten-1-al |
| 2- | methyl-3-(methyl thio) pyrazine |
| 2- | methyl-3-propyl pyrazine |
| 2- | methyl-3,(5 or 6)-ethoxypyrazine |
| 2- | methyl-5-isopropyl pyrazine |
| (E,E)-2,4- | nonadien-1-al |
| | nutty cyclohexenone |
| | nutty pyrazine |
| | nutty quinoxaline |
| | nutty thiazole |
| | peanut dithiazine |
| | peanut oxazole |
| | phenethyl octanoate |
| | phenyl acetaldehyde |
| 2- | propionyl thiazole |
| 2- | propionyl-2-thiazoline |
| | propyl benzoate |
| iso | propyl formate |
| iso | propyl pyrazine |
| 2- | propyl pyridine |
| | saffron pyranone |
| | sandalwood oil |
| | shoyu pyrazine |
| | sulfuryl butyrate |
| | sulfuryl decanoate |
| | sulfuryl formate |
| | sulfuryl hexanoate |
| | sulfuryl isobutyrate |
| | sulfuryl octanoate |
| | sulfuryl propionate |
| 2,3,5,6- | tetramethyl pyrazine |
| (E)- | tiglic aldehyde |
| | tobacco butenal |
| | tonka bean absolute |
| | tonka bean resinoid |
| 2,3,5- | trimethyl pyrazine |
| 2,4,5- | trimethyl thiazole |
| | valeraldehyde |
| | valeraldehyde dibutyl acetal |
| | valeraldehyde propylene glycol acetal |
| gamma- | valerolactone |
| 2- | vinyl pyrazine |
| | vinyl sulfurol |
| | whiskey lactone |
(odor and/or flavor) used in :
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| | chocolate | | | nut peanut |
natural occurrence in :
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| found in nature |
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